Chemical ID: 5567445

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4ccc5c(c4)OCO5
Chemical ID:
5567445
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C22H16FN3O2S/c23-17-9-6-15(7-10-17)13-29-22-25-24-21(26(22)18-4-2-1-3-5-18)16-8-11-19-20(12-16)28-14-27-19/h1-12H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,19,22,16,18,23,26,13,28,14,21,17,4,24,25,8,11,20,9,10,7,29,27,12/E:(2,3)(4,5)(6,7)(9,10)/rA:29nCCCCCCNCNNCSCCCCCCCFCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s8;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16FN3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0535
Area:600.126
Solvation:-3.94964
Coulombic:-35.3967
Bond Count [?]
All:33
Single:22
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:405.446
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.99
LogP (Chemaxon):5.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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